4QRN

HIGH-RESOLUTION CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE (TARGET EFI-505250) FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 COMPLEXED WITH MANGANESE AND 4-HYDROXY-3-METHOXY-5-NITROBENZOIC ACID

Replaces:  4ING

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-24
Detector	ADSC QUANTUM 315
Spacegroup name	P 1 21 1
Unit cell lengths	92.723, 60.747, 130.517
Unit cell angles	90.00, 103.33, 90.00

Refinement procedure

Resolution	28.140 - 1.070
R-factor	0.136
Rwork	0.135
R-free	0.15500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dvt
RMSD bond length	0.011
RMSD bond angle	1.468
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.090
High resolution limit [Å]	1.068	1.070
Rmerge	0.109	0.650
Number of reflections	614492
<I/σ(I)>	9.8	2
Completeness [%]	98.9	99.8
Redundancy	3.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		0.085M TRIS-HCL, PH 8.5, 0.17M SODIUM ACETATE, 25% PEG 4000,15% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K